MMsINC Database Search


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MMsINC code: MMs02698597

Type: Neutral
Formula: C₁₄H₁₀ClNO₃S

SMILES:

Clc1cc(C=O)c(OC(=O)c2cccnc2SC)cc1

InChI:

InChI=1/C14H10ClNO3S/c1-20-13-11(3-2-6-16-13)14(18)19-12-5-4-10(15)7-9(12)8-17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9571 kcal/mol

Physical Properties
Molecular Weight: 307.757 g/mol	logS: -4.31386	SlogP: 3.4886	Reactive groups: 1

Topological Properties
Globularity: 0.127435	Sterimol/B1: 2.5742	Sterimol/B2: 3.86963	Sterimol/B3: 5.14688
Sterimol/B4: 7.5808	Sterimol/L: 15.0158

Surface and Volume Properties
Accessible surface: 513.311	Positive charged surface: 262.825	Negative charged surface: 250.485	Volume: 265
Hydrophobic surface: 396.868	Hydrophilic surface: 116.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.